REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1nx3_1_A DATA FIRST_RESID 94 DATA SEQUENCE EEVRQFRRLF AQLAGDDMEV SATELMNILN KVVTRHPDLK TDGFGIDTCR DATA SEQUENCE SMVAVMDSDT TGKLGFEEFK YLWNNIKKWQ AIYKQFDVDR SGTIGSSELP DATA SEQUENCE GAFEAAGFHL NEHLYSMIIR RYSDEGGNMD FDNFISCLVR LDAMFRAFKS DATA SEQUENCE LDKDGTGQIQ VNIQEWLQLT MYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 94 E HA 0.000 nan 4.350 nan 0.000 0.291 94 E C 0.000 176.641 176.600 0.069 0.000 1.382 94 E CA 0.000 56.429 56.400 0.049 0.000 0.976 94 E CB 0.000 29.727 29.700 0.046 0.000 0.812 95 E N -0.270 119.974 120.200 0.073 0.000 2.046 95 E HA -0.071 4.285 4.350 0.011 0.000 0.190 95 E C 1.812 178.499 176.600 0.143 0.000 0.982 95 E CA 1.362 57.819 56.400 0.096 0.000 0.800 95 E CB 0.202 29.941 29.700 0.066 0.000 0.756 95 E HN 0.248 nan 8.360 nan 0.000 0.449 96 V N 1.612 121.603 119.914 0.127 0.000 2.490 96 V HA -0.255 3.872 4.120 0.011 0.000 0.250 96 V C 2.187 178.400 176.094 0.200 0.000 1.061 96 V CA 1.641 64.051 62.300 0.184 0.000 1.064 96 V CB -0.478 31.427 31.823 0.136 0.000 0.670 96 V HN 0.105 nan 8.190 nan 0.000 0.461 97 R N 0.188 120.763 120.500 0.125 0.000 2.070 97 R HA -0.101 4.246 4.340 0.011 0.000 0.232 97 R C 2.321 178.676 176.300 0.092 0.000 1.138 97 R CA 1.319 57.469 56.100 0.083 0.000 0.936 97 R CB -0.901 29.431 30.300 0.053 0.000 0.839 97 R HN 0.411 nan 8.270 nan 0.000 0.429 98 Q N -0.747 119.120 119.800 0.111 0.000 2.291 98 Q HA -0.059 4.288 4.340 0.011 0.000 0.205 98 Q C 1.857 177.943 176.000 0.145 0.000 0.970 98 Q CA 0.862 56.726 55.803 0.102 0.000 0.876 98 Q CB -0.198 28.599 28.738 0.097 0.000 0.935 98 Q HN 0.291 nan 8.270 nan 0.000 0.455 99 F N 0.847 120.850 119.950 0.087 0.000 2.293 99 F HA -0.036 4.497 4.527 0.010 0.000 0.297 99 F C 2.353 178.275 175.800 0.202 0.000 1.089 99 F CA 0.863 58.941 58.000 0.131 0.000 1.377 99 F CB 0.075 39.173 39.000 0.163 0.000 1.051 99 F HN -0.085 nan 8.300 nan 0.000 0.511 100 R N 0.128 120.707 120.500 0.133 0.000 2.115 100 R HA -0.075 4.271 4.340 0.011 0.000 0.230 100 R C 2.439 178.680 176.300 -0.098 0.000 1.111 100 R CA 1.215 57.280 56.100 -0.058 0.000 0.976 100 R CB -0.085 30.125 30.300 -0.150 0.000 0.870 100 R HN 0.185 nan 8.270 nan 0.000 0.445 101 R N -0.025 120.431 120.500 -0.073 0.000 2.073 101 R HA -0.106 4.240 4.340 0.011 0.000 0.229 101 R C 2.253 178.470 176.300 -0.139 0.000 1.120 101 R CA 1.015 57.060 56.100 -0.091 0.000 0.967 101 R CB -0.610 29.657 30.300 -0.055 0.000 0.862 101 R HN 0.193 nan 8.270 nan 0.000 0.436 102 L N 0.835 121.964 121.223 -0.157 0.000 2.043 102 L HA -0.198 4.149 4.340 0.011 0.000 0.212 102 L C 2.121 178.800 176.870 -0.318 0.000 1.075 102 L CA 1.681 56.390 54.840 -0.218 0.000 0.752 102 L CB -0.677 41.246 42.059 -0.226 0.000 0.891 102 L HN 0.055 nan 8.230 nan 0.000 0.432 103 F N 0.344 119.981 119.950 -0.521 0.000 2.113 103 F HA -0.103 4.431 4.527 0.011 0.000 0.297 103 F C 2.305 177.881 175.800 -0.373 0.000 1.103 103 F CA 1.549 59.213 58.000 -0.560 0.000 1.248 103 F CB -0.893 37.882 39.000 -0.375 0.000 0.999 103 F HN 0.138 nan 8.300 nan 0.000 0.475 104 A N 0.290 122.853 122.820 -0.428 0.000 1.892 104 A HA -0.320 4.006 4.320 0.011 0.000 0.218 104 A C 2.296 179.625 177.584 -0.425 0.000 1.188 104 A CA 2.048 53.815 52.037 -0.450 0.000 0.631 104 A CB -1.270 17.602 19.000 -0.213 0.000 0.822 104 A HN 0.671 nan 8.150 nan 0.000 0.447 105 Q N -0.414 119.193 119.800 -0.322 0.000 2.084 105 Q HA -0.133 4.214 4.340 0.011 0.000 0.202 105 Q C 1.933 177.758 176.000 -0.292 0.000 0.978 105 Q CA 1.723 57.374 55.803 -0.253 0.000 0.844 105 Q CB -0.249 28.378 28.738 -0.184 0.000 0.898 105 Q HN 0.674 nan 8.270 nan 0.000 0.426 106 L N 0.038 121.031 121.223 -0.384 0.000 2.131 106 L HA -0.013 4.334 4.340 0.011 0.000 0.206 106 L C 2.599 179.216 176.870 -0.422 0.000 1.087 106 L CA 0.676 55.295 54.840 -0.368 0.000 0.767 106 L CB -0.536 41.279 42.059 -0.408 0.000 0.917 106 L HN 0.295 nan 8.230 nan 0.000 0.441 107 A N -0.001 122.427 122.820 -0.654 0.000 1.933 107 A HA 0.152 4.478 4.320 0.011 0.000 0.218 107 A C 1.642 179.016 177.584 -0.351 0.000 1.175 107 A CA 1.283 52.955 52.037 -0.608 0.000 0.628 107 A CB -0.826 17.558 19.000 -1.026 0.000 0.814 107 A HN 0.496 nan 8.150 nan 0.000 0.444 108 G N -0.623 107.987 108.800 -0.316 0.000 2.552 108 G HA2 -0.351 3.615 3.960 0.011 0.000 0.265 108 G HA3 -0.351 3.615 3.960 0.011 0.000 0.265 108 G C 0.358 175.162 174.900 -0.159 0.000 1.234 108 G CA 0.461 45.441 45.100 -0.201 0.000 0.944 108 G HN 0.293 nan 8.290 nan 0.000 0.568 109 D N 1.170 121.504 120.400 -0.111 0.000 2.154 109 D HA -0.132 4.515 4.640 0.011 0.000 0.190 109 D C 2.001 178.258 176.300 -0.072 0.000 1.003 109 D CA 2.315 56.266 54.000 -0.080 0.000 0.849 109 D CB -0.503 40.262 40.800 -0.059 0.000 0.942 109 D HN 0.749 nan 8.370 nan 0.000 0.446 110 D N -0.978 119.380 120.400 -0.069 0.000 2.340 110 D HA 0.006 4.652 4.640 0.011 0.000 0.220 110 D C 0.863 177.132 176.300 -0.052 0.000 1.039 110 D CA -0.030 53.942 54.000 -0.046 0.000 0.866 110 D CB -0.376 40.408 40.800 -0.026 0.000 0.913 110 D HN 0.163 nan 8.370 nan 0.000 0.523 111 M N -0.782 118.752 119.600 -0.109 0.000 2.818 111 M HA -0.220 4.267 4.480 0.011 0.000 0.194 111 M C -0.813 175.433 176.300 -0.090 0.000 0.586 111 M CA 1.056 56.267 55.300 -0.147 0.000 0.664 111 M CB -1.402 31.158 32.600 -0.066 0.000 2.418 111 M HN 0.168 nan 8.290 nan 0.000 0.517 112 E N -0.713 119.444 120.200 -0.072 0.000 2.393 112 E HA 0.614 4.970 4.350 0.011 0.000 0.273 112 E C -0.844 175.737 176.600 -0.033 0.000 0.918 112 E CA -0.927 55.518 56.400 0.075 0.000 0.773 112 E CB 2.871 32.642 29.700 0.119 0.000 1.275 112 E HN -0.023 nan 8.360 nan 0.000 0.451 113 V N 2.467 122.420 119.914 0.065 0.000 2.364 113 V HA 0.112 4.239 4.120 0.011 0.000 0.272 113 V C 0.538 176.672 176.094 0.068 0.000 1.036 113 V CA -0.184 62.117 62.300 0.001 0.000 0.880 113 V CB 0.837 32.661 31.823 0.003 0.000 0.991 113 V HN 0.748 nan 8.190 nan 0.000 0.460 114 S N 5.105 120.823 115.700 0.030 0.000 2.652 114 S HA 0.544 5.020 4.470 0.011 0.000 0.267 114 S C 1.442 176.079 174.600 0.062 0.000 1.201 114 S CA 0.099 58.329 58.200 0.049 0.000 0.996 114 S CB 1.394 64.610 63.200 0.027 0.000 1.054 114 S HN 0.877 nan 8.310 nan 0.000 0.561 115 A N 0.581 123.436 122.820 0.059 0.000 1.898 115 A HA 0.043 4.370 4.320 0.011 0.000 0.216 115 A C 2.268 179.886 177.584 0.058 0.000 1.181 115 A CA 1.897 53.971 52.037 0.061 0.000 0.620 115 A CB -1.912 17.119 19.000 0.051 0.000 0.819 115 A HN 0.857 nan 8.150 nan 0.000 0.442 116 T N 0.087 114.668 114.554 0.045 0.000 2.708 116 T HA -0.153 4.203 4.350 0.011 0.000 0.266 116 T C 1.780 176.501 174.700 0.036 0.000 1.037 116 T CA 1.806 63.930 62.100 0.040 0.000 1.146 116 T CB -0.260 68.625 68.868 0.027 0.000 0.865 116 T HN 0.658 nan 8.240 nan 0.000 0.435 117 E N 0.488 120.700 120.200 0.021 0.000 2.051 117 E HA -0.099 4.257 4.350 0.011 0.000 0.192 117 E C 2.147 178.771 176.600 0.039 0.000 0.991 117 E CA 0.861 57.263 56.400 0.004 0.000 0.799 117 E CB -0.284 29.391 29.700 -0.041 0.000 0.748 117 E HN 0.201 nan 8.360 nan 0.000 0.449 118 L N 1.091 122.360 121.223 0.076 0.000 2.012 118 L HA -0.213 4.133 4.340 0.011 0.000 0.210 118 L C 2.322 179.234 176.870 0.070 0.000 1.073 118 L CA 1.888 56.803 54.840 0.125 0.000 0.748 118 L CB -0.483 41.662 42.059 0.144 0.000 0.891 118 L HN 0.215 nan 8.230 nan 0.000 0.431 119 M N -0.841 118.796 119.600 0.062 0.000 2.108 119 M HA -0.256 4.230 4.480 0.011 0.000 0.261 119 M C 1.860 178.212 176.300 0.086 0.000 1.066 119 M CA 2.080 57.424 55.300 0.074 0.000 1.107 119 M CB -0.337 32.325 32.600 0.103 0.000 1.356 119 M HN 0.416 nan 8.290 nan 0.000 0.406 120 N N 0.800 119.544 118.700 0.075 0.000 2.106 120 N HA -0.138 4.608 4.740 0.011 0.000 0.188 120 N C 1.686 177.248 175.510 0.088 0.000 1.029 120 N CA 1.541 54.636 53.050 0.075 0.000 0.848 120 N CB -0.604 37.912 38.487 0.048 0.000 1.007 120 N HN 0.398 nan 8.380 nan 0.000 0.423 121 I N 1.564 122.186 120.570 0.087 0.000 2.252 121 I HA -0.111 4.065 4.170 0.011 0.000 0.245 121 I C 2.035 178.256 176.117 0.174 0.000 1.102 121 I CA 0.841 62.215 61.300 0.124 0.000 1.385 121 I CB -0.330 37.744 38.000 0.123 0.000 1.064 121 I HN 0.049 nan 8.210 nan 0.000 0.414 122 L N 0.281 121.564 121.223 0.100 0.000 2.017 122 L HA -0.245 4.101 4.340 0.011 0.000 0.208 122 L C 2.377 179.325 176.870 0.129 0.000 1.073 122 L CA 1.456 56.273 54.840 -0.039 0.000 0.745 122 L CB -0.990 40.687 42.059 -0.637 0.000 0.894 122 L HN 0.327 nan 8.230 nan 0.000 0.432 123 N N 0.547 119.366 118.700 0.198 0.000 2.039 123 N HA -0.189 4.557 4.740 0.011 0.000 0.193 123 N C 1.771 177.413 175.510 0.219 0.000 1.044 123 N CA 1.388 54.609 53.050 0.285 0.000 0.847 123 N CB -0.276 38.349 38.487 0.231 0.000 1.030 123 N HN 0.275 nan 8.380 nan 0.000 0.422 124 K N 0.537 121.039 120.400 0.169 0.000 2.127 124 K HA -0.107 4.220 4.320 0.011 0.000 0.208 124 K C 2.037 178.741 176.600 0.173 0.000 1.047 124 K CA 0.995 57.369 56.287 0.145 0.000 0.927 124 K CB -0.125 32.444 32.500 0.116 0.000 0.716 124 K HN 0.001 nan 8.250 nan 0.000 0.450 125 V N 0.231 120.279 119.914 0.222 0.000 2.346 125 V HA -0.162 3.965 4.120 0.011 0.000 0.244 125 V C 2.019 178.292 176.094 0.297 0.000 1.037 125 V CA 1.283 63.747 62.300 0.274 0.000 1.029 125 V CB -0.160 31.873 31.823 0.349 0.000 0.663 125 V HN 0.154 nan 8.190 nan 0.000 0.454 126 V N 0.308 120.394 119.914 0.287 0.000 2.688 126 V HA -0.264 3.863 4.120 0.011 0.000 0.256 126 V C 2.423 178.637 176.094 0.201 0.000 1.084 126 V CA 2.650 65.108 62.300 0.265 0.000 1.103 126 V CB -0.480 31.588 31.823 0.408 0.000 0.688 126 V HN 0.705 nan 8.190 nan 0.000 0.480 127 T N -0.193 114.469 114.554 0.179 0.000 2.951 127 T HA -0.098 4.259 4.350 0.011 0.000 0.268 127 T C 1.834 176.575 174.700 0.068 0.000 1.073 127 T CA 1.053 63.222 62.100 0.114 0.000 1.134 127 T CB -0.204 68.724 68.868 0.101 0.000 0.884 127 T HN 0.521 nan 8.240 nan 0.000 0.479 128 R N 0.592 121.130 120.500 0.064 0.000 2.276 128 R HA 0.037 4.383 4.340 0.011 0.000 0.203 128 R C 0.290 176.433 176.300 -0.263 0.000 1.017 128 R CA 0.656 56.702 56.100 -0.090 0.000 1.010 128 R CB 0.035 30.257 30.300 -0.131 0.000 0.900 128 R HN 0.515 nan 8.270 nan 0.000 0.469 129 H N 1.106 120.163 119.070 -0.022 0.000 2.439 129 H HA 0.155 4.719 4.556 0.012 0.000 0.239 129 H C -1.722 173.560 175.328 -0.078 0.000 1.432 129 H CA -1.803 54.203 56.048 -0.070 0.000 1.373 129 H CB 1.202 30.878 29.762 -0.144 0.000 1.463 129 H HN 0.032 nan 8.280 nan 0.000 0.530 130 P HA -0.151 nan 4.420 nan 0.000 0.225 130 P C 0.934 178.242 177.300 0.015 0.000 1.148 130 P CA 0.929 64.038 63.100 0.016 0.000 0.779 130 P CB 0.335 32.039 31.700 0.006 0.000 0.780 131 D N -0.176 120.233 120.400 0.015 0.000 2.378 131 D HA -0.073 4.573 4.640 0.011 0.000 0.227 131 D C 0.569 176.884 176.300 0.025 0.000 1.012 131 D CA 0.308 54.322 54.000 0.023 0.000 0.905 131 D CB -0.491 40.326 40.800 0.028 0.000 0.895 131 D HN 0.280 nan 8.370 nan 0.000 0.532 132 L N 1.007 122.201 121.223 -0.048 0.000 2.371 132 L HA 0.254 4.601 4.340 0.011 0.000 0.262 132 L C 0.440 177.294 176.870 -0.026 0.000 1.054 132 L CA -0.763 53.983 54.840 -0.157 0.000 0.924 132 L CB 1.102 42.760 42.059 -0.667 0.000 1.295 132 L HN -0.190 nan 8.230 nan 0.000 0.441 133 K N 1.927 122.380 120.400 0.089 0.000 2.414 133 K HA 0.299 4.625 4.320 0.011 0.000 0.272 133 K C -0.132 176.528 176.600 0.101 0.000 0.993 133 K CA 0.464 56.804 56.287 0.087 0.000 0.964 133 K CB 0.786 33.343 32.500 0.095 0.000 0.925 133 K HN 0.480 nan 8.250 nan 0.000 0.487 134 T N 1.298 115.891 114.554 0.064 0.000 3.033 134 T HA 0.042 4.398 4.350 0.011 0.000 0.362 134 T C -0.876 173.832 174.700 0.014 0.000 1.723 134 T CA -0.713 61.407 62.100 0.032 0.000 1.110 134 T CB 0.719 69.594 68.868 0.010 0.000 1.515 134 T HN 0.740 nan 8.240 nan 0.000 0.484 135 D N 1.463 121.856 120.400 -0.011 0.000 2.325 135 D HA 0.422 5.069 4.640 0.011 0.000 0.225 135 D C 1.067 177.366 176.300 -0.002 0.000 1.096 135 D CA 0.622 54.623 54.000 0.001 0.000 0.844 135 D CB -0.316 40.484 40.800 0.000 0.000 0.925 135 D HN 1.356 nan 8.370 nan 0.000 0.513 136 G N -0.101 108.681 108.800 -0.029 0.000 2.662 136 G HA2 -0.123 3.844 3.960 0.011 0.000 0.686 136 G HA3 -0.123 3.844 3.960 0.011 0.000 0.686 136 G C -1.110 173.743 174.900 -0.078 0.000 1.271 136 G CA -1.033 44.073 45.100 0.010 0.000 0.816 136 G HN 0.105 nan 8.290 nan 0.000 0.608 137 F N 1.782 121.784 119.950 0.087 0.000 2.390 137 F HA 0.531 5.062 4.527 0.008 0.000 0.361 137 F C 1.429 177.267 175.800 0.063 0.000 1.124 137 F CA 0.689 58.733 58.000 0.074 0.000 1.149 137 F CB 1.452 40.505 39.000 0.087 0.000 1.160 137 F HN 0.733 nan 8.300 nan 0.000 0.501 138 G N 2.751 111.655 108.800 0.172 0.000 2.539 138 G HA2 0.235 4.202 3.960 0.011 0.000 0.258 138 G HA3 0.235 4.202 3.960 0.011 0.000 0.258 138 G C 0.927 175.906 174.900 0.131 0.000 1.202 138 G CA -0.455 44.718 45.100 0.122 0.000 0.851 138 G HN 0.711 nan 8.290 nan 0.000 0.556 139 I N 0.137 120.764 120.570 0.095 0.000 2.194 139 I HA -0.174 4.003 4.170 0.011 0.000 0.246 139 I C 2.025 178.182 176.117 0.068 0.000 1.093 139 I CA 1.683 63.031 61.300 0.080 0.000 1.355 139 I CB -0.153 37.882 38.000 0.058 0.000 1.046 139 I HN 0.532 nan 8.210 nan 0.000 0.413 140 D N -0.385 120.048 120.400 0.055 0.000 2.117 140 D HA -0.166 4.481 4.640 0.011 0.000 0.197 140 D C 2.096 178.424 176.300 0.047 0.000 0.987 140 D CA 2.014 56.037 54.000 0.038 0.000 0.829 140 D CB -0.350 40.464 40.800 0.024 0.000 0.961 140 D HN 0.374 nan 8.370 nan 0.000 0.460 141 T N 0.538 115.136 114.554 0.074 0.000 2.746 141 T HA -0.138 4.218 4.350 0.011 0.000 0.267 141 T C 2.253 177.020 174.700 0.112 0.000 1.039 141 T CA 0.806 62.966 62.100 0.100 0.000 1.142 141 T CB -0.370 68.584 68.868 0.143 0.000 0.866 141 T HN 0.245 nan 8.240 nan 0.000 0.444 142 C N 1.221 120.595 119.300 0.124 0.000 2.435 142 C HA 0.049 4.515 4.460 0.011 0.000 0.279 142 C C 2.766 177.790 174.990 0.056 0.000 1.321 142 C CA 0.226 59.304 59.018 0.100 0.000 1.752 142 C CB -0.994 26.808 27.740 0.103 0.000 1.959 142 C HN 0.536 nan 8.230 nan 0.000 0.500 143 R N 0.686 121.208 120.500 0.037 0.000 2.148 143 R HA -0.057 4.289 4.340 0.011 0.000 0.223 143 R C 2.280 178.550 176.300 -0.051 0.000 1.088 143 R CA 1.333 57.433 56.100 0.000 0.000 0.985 143 R CB -0.281 30.020 30.300 0.002 0.000 0.880 143 R HN 0.446 nan 8.270 nan 0.000 0.451 144 S N 0.858 116.538 115.700 -0.032 0.000 2.357 144 S HA -0.042 4.435 4.470 0.011 0.000 0.221 144 S C 1.945 176.510 174.600 -0.057 0.000 1.031 144 S CA 1.045 59.207 58.200 -0.064 0.000 0.982 144 S CB -0.015 63.173 63.200 -0.019 0.000 0.853 144 S HN 0.210 nan 8.310 nan 0.000 0.458 145 M N 0.766 120.366 119.600 0.001 0.000 2.080 145 M HA -0.106 4.380 4.480 0.011 0.000 0.260 145 M C 2.177 178.486 176.300 0.015 0.000 1.068 145 M CA 1.226 56.540 55.300 0.022 0.000 1.109 145 M CB -0.718 31.917 32.600 0.058 0.000 1.342 145 M HN 0.158 nan 8.290 nan 0.000 0.405 146 V N 0.567 120.489 119.914 0.013 0.000 2.233 146 V HA -0.299 3.828 4.120 0.011 0.000 0.247 146 V C 2.659 178.731 176.094 -0.036 0.000 1.050 146 V CA 2.233 64.550 62.300 0.028 0.000 1.010 146 V CB -1.213 30.636 31.823 0.043 0.000 0.637 146 V HN 0.547 nan 8.190 nan 0.000 0.444 147 A N -0.756 121.945 122.820 -0.199 0.000 1.917 147 A HA -0.223 4.104 4.320 0.011 0.000 0.219 147 A C 2.397 179.790 177.584 -0.318 0.000 1.182 147 A CA 2.288 53.985 52.037 -0.565 0.000 0.633 147 A CB -0.898 17.396 19.000 -1.176 0.000 0.819 147 A HN 0.336 nan 8.150 nan 0.000 0.448 148 V N -0.475 119.326 119.914 -0.187 0.000 2.759 148 V HA -0.170 3.957 4.120 0.011 0.000 0.256 148 V C 2.189 178.293 176.094 0.018 0.000 1.080 148 V CA 1.773 64.036 62.300 -0.061 0.000 1.101 148 V CB -0.374 31.424 31.823 -0.042 0.000 0.698 148 V HN 0.522 nan 8.190 nan 0.000 0.477 149 M N -1.144 118.475 119.600 0.032 0.000 2.465 149 M HA 0.190 4.676 4.480 0.011 0.000 0.249 149 M C 0.662 177.006 176.300 0.074 0.000 1.130 149 M CA 0.334 55.671 55.300 0.062 0.000 1.067 149 M CB -0.628 32.028 32.600 0.093 0.000 1.394 149 M HN 0.211 nan 8.290 nan 0.000 0.483 150 D N 0.980 121.448 120.400 0.114 0.000 2.545 150 D HA 0.110 4.757 4.640 0.011 0.000 0.227 150 D C 0.770 177.162 176.300 0.154 0.000 1.150 150 D CA 0.151 54.253 54.000 0.169 0.000 1.046 150 D CB 0.478 41.453 40.800 0.292 0.000 1.098 150 D HN 0.034 nan 8.370 nan 0.000 0.502 151 S N 1.633 117.380 115.700 0.077 0.000 2.383 151 S HA -0.168 4.308 4.470 0.011 0.000 0.227 151 S C 1.198 175.819 174.600 0.036 0.000 1.026 151 S CA 0.983 59.209 58.200 0.044 0.000 0.981 151 S CB -0.075 63.123 63.200 -0.003 0.000 0.818 151 S HN 0.648 nan 8.310 nan 0.000 0.472 152 D N 1.096 121.520 120.400 0.040 0.000 2.325 152 D HA 0.036 4.682 4.640 0.011 0.000 0.225 152 D C 0.494 176.807 176.300 0.021 0.000 1.096 152 D CA 0.618 54.634 54.000 0.027 0.000 0.844 152 D CB -1.308 39.510 40.800 0.031 0.000 0.925 152 D HN 0.311 nan 8.370 nan 0.000 0.513 153 T N -2.766 111.807 114.554 0.032 0.000 3.639 153 T HA -0.289 4.067 4.350 0.011 0.000 0.386 153 T C 0.957 175.663 174.700 0.010 0.000 0.764 153 T CA 1.241 63.336 62.100 -0.009 0.000 1.954 153 T CB -3.121 65.673 68.868 -0.122 0.000 1.755 153 T HN 0.468 nan 8.240 nan 0.000 0.715 154 T N -3.170 111.419 114.554 0.058 0.000 3.081 154 T HA 0.484 4.841 4.350 0.011 0.000 0.250 154 T C 2.230 176.977 174.700 0.078 0.000 1.100 154 T CA 0.534 62.668 62.100 0.057 0.000 1.038 154 T CB 0.092 69.001 68.868 0.068 0.000 0.962 154 T HN 2.049 nan 8.240 nan 0.000 0.516 155 G N 1.283 110.159 108.800 0.126 0.000 2.225 155 G HA2 -0.226 3.740 3.960 0.011 0.000 0.254 155 G HA3 -0.226 3.740 3.960 0.011 0.000 0.254 155 G C 0.018 175.009 174.900 0.151 0.000 0.988 155 G CA 0.418 45.620 45.100 0.171 0.000 0.625 155 G HN 0.713 nan 8.290 nan 0.000 0.527 156 K N -0.882 119.596 120.400 0.130 0.000 2.430 156 K HA 0.725 5.051 4.320 0.011 0.000 0.268 156 K C -0.582 176.105 176.600 0.146 0.000 1.043 156 K CA -1.119 55.243 56.287 0.124 0.000 0.899 156 K CB 1.351 33.909 32.500 0.098 0.000 1.472 156 K HN 0.069 nan 8.250 nan 0.000 0.451 157 L N 1.627 122.955 121.223 0.176 0.000 2.264 157 L HA 0.370 4.717 4.340 0.011 0.000 0.289 157 L C 0.737 177.768 176.870 0.268 0.000 1.044 157 L CA -0.570 54.402 54.840 0.219 0.000 0.807 157 L CB 1.065 43.303 42.059 0.300 0.000 1.192 157 L HN 0.763 nan 8.230 nan 0.000 0.425 158 G N 0.939 109.855 108.800 0.193 0.000 2.563 158 G HA2 0.119 4.085 3.960 0.011 0.000 0.283 158 G HA3 0.119 4.085 3.960 0.011 0.000 0.283 158 G C 0.339 175.202 174.900 -0.062 0.000 1.309 158 G CA -0.360 44.858 45.100 0.196 0.000 1.022 158 G HN 0.576 nan 8.290 nan 0.000 0.501 159 F N 0.148 119.819 119.950 -0.464 0.000 2.069 159 F HA -0.097 4.436 4.527 0.010 0.000 0.298 159 F C 2.634 178.227 175.800 -0.344 0.000 1.113 159 F CA 2.296 59.703 58.000 -0.989 0.000 1.214 159 F CB 0.008 38.631 39.000 -0.627 0.000 0.978 159 F HN 0.389 nan 8.300 nan 0.000 0.474 160 E N 0.646 120.656 120.200 -0.316 0.000 2.031 160 E HA -0.231 4.126 4.350 0.011 0.000 0.193 160 E C 2.150 178.655 176.600 -0.158 0.000 0.994 160 E CA 1.780 58.014 56.400 -0.278 0.000 0.800 160 E CB -0.647 29.017 29.700 -0.060 0.000 0.752 160 E HN 0.614 nan 8.360 nan 0.000 0.447 161 E N 0.098 120.263 120.200 -0.057 0.000 2.070 161 E HA -0.202 4.154 4.350 0.011 0.000 0.197 161 E C 1.938 178.591 176.600 0.089 0.000 1.004 161 E CA 1.200 57.619 56.400 0.032 0.000 0.805 161 E CB -0.337 29.404 29.700 0.068 0.000 0.744 161 E HN 0.174 nan 8.360 nan 0.000 0.451 162 F N 1.860 121.751 119.950 -0.098 0.000 2.234 162 F HA -0.148 4.385 4.527 0.009 0.000 0.299 162 F C 2.219 178.033 175.800 0.023 0.000 1.087 162 F CA 1.403 59.392 58.000 -0.017 0.000 1.340 162 F CB 0.090 39.058 39.000 -0.053 0.000 1.031 162 F HN -0.204 nan 8.300 nan 0.000 0.500 163 K N -0.801 119.537 120.400 -0.104 0.000 2.025 163 K HA -0.261 4.066 4.320 0.011 0.000 0.207 163 K C 2.229 178.740 176.600 -0.149 0.000 1.049 163 K CA 1.680 57.885 56.287 -0.137 0.000 0.933 163 K CB -0.789 31.471 32.500 -0.400 0.000 0.714 163 K HN 0.393 nan 8.250 nan 0.000 0.438 164 Y N 1.565 121.740 120.300 -0.208 0.000 2.097 164 Y HA -0.292 4.265 4.550 0.011 0.000 0.282 164 Y C 2.084 177.846 175.900 -0.230 0.000 1.152 164 Y CA 1.812 59.798 58.100 -0.190 0.000 1.136 164 Y CB -0.458 37.925 38.460 -0.128 0.000 0.975 164 Y HN 0.138 nan 8.280 nan 0.000 0.498 165 L N -0.191 120.986 121.223 -0.076 0.000 2.042 165 L HA -0.238 4.109 4.340 0.011 0.000 0.210 165 L C 2.319 178.996 176.870 -0.323 0.000 1.076 165 L CA 2.018 56.754 54.840 -0.173 0.000 0.749 165 L CB -1.139 40.891 42.059 -0.048 0.000 0.893 165 L HN 0.578 nan 8.230 nan 0.000 0.432 166 W N 0.225 121.200 121.300 -0.541 0.000 2.379 166 W HA -0.236 4.429 4.660 0.007 0.000 0.307 166 W C 2.265 178.506 176.519 -0.464 0.000 1.200 166 W CA 1.520 58.562 57.345 -0.505 0.000 1.297 166 W CB -0.171 28.987 29.460 -0.502 0.000 1.140 166 W HN 0.336 nan 8.180 nan 0.000 0.507 167 N N 0.532 118.992 118.700 -0.400 0.000 2.069 167 N HA -0.217 4.530 4.740 0.011 0.000 0.191 167 N C 1.304 176.406 175.510 -0.680 0.000 1.031 167 N CA 1.845 54.601 53.050 -0.489 0.000 0.852 167 N CB -1.172 37.050 38.487 -0.442 0.000 1.018 167 N HN 0.385 nan 8.380 nan 0.000 0.423 168 N N 0.701 118.857 118.700 -0.907 0.000 2.061 168 N HA -0.092 4.655 4.740 0.011 0.000 0.193 168 N C 1.825 176.540 175.510 -1.325 0.000 1.030 168 N CA 0.915 53.084 53.050 -1.468 0.000 0.856 168 N CB -0.115 37.292 38.487 -1.799 0.000 1.023 168 N HN 0.205 nan 8.380 nan 0.000 0.424 169 I N 1.089 121.169 120.570 -0.816 0.000 2.286 169 I HA -0.260 3.916 4.170 0.011 0.000 0.248 169 I C 2.484 178.374 176.117 -0.379 0.000 1.115 169 I CA 1.023 62.053 61.300 -0.450 0.000 1.392 169 I CB -0.230 37.459 38.000 -0.517 0.000 1.065 169 I HN 0.175 nan 8.210 nan 0.000 0.418 170 K N 1.458 121.526 120.400 -0.553 0.000 2.002 170 K HA -0.259 4.068 4.320 0.011 0.000 0.209 170 K C 2.253 178.716 176.600 -0.227 0.000 1.048 170 K CA 1.723 57.770 56.287 -0.399 0.000 0.930 170 K CB -0.038 32.218 32.500 -0.406 0.000 0.714 170 K HN 0.128 nan 8.250 nan 0.000 0.438 171 K N -0.256 119.965 120.400 -0.299 0.000 2.002 171 K HA -0.161 4.165 4.320 0.011 0.000 0.209 171 K C 1.874 178.515 176.600 0.067 0.000 1.048 171 K CA 1.654 57.837 56.287 -0.175 0.000 0.930 171 K CB -0.172 32.132 32.500 -0.326 0.000 0.714 171 K HN 0.223 nan 8.250 nan 0.000 0.438 172 W N 1.868 123.175 121.300 0.011 0.000 2.421 172 W HA -0.107 4.558 4.660 0.009 0.000 0.270 172 W C 2.141 178.861 176.519 0.335 0.000 1.233 172 W CA 0.474 57.920 57.345 0.168 0.000 1.226 172 W CB -0.810 28.688 29.460 0.063 0.000 1.121 172 W HN 0.430 nan 8.180 nan 0.000 0.579 173 Q N 0.669 120.703 119.800 0.391 0.000 2.079 173 Q HA -0.118 4.229 4.340 0.011 0.000 0.200 173 Q C 2.208 178.333 176.000 0.208 0.000 0.974 173 Q CA 2.002 57.991 55.803 0.310 0.000 0.840 173 Q CB -0.278 28.491 28.738 0.053 0.000 0.898 173 Q HN 0.154 nan 8.270 nan 0.000 0.430 174 A N 0.919 123.834 122.820 0.158 0.000 1.897 174 A HA -0.079 4.248 4.320 0.011 0.000 0.215 174 A C 2.101 179.823 177.584 0.230 0.000 1.181 174 A CA 0.965 53.087 52.037 0.141 0.000 0.620 174 A CB -0.572 18.482 19.000 0.089 0.000 0.821 174 A HN 0.424 nan 8.150 nan 0.000 0.443 175 I N -1.838 118.915 120.570 0.305 0.000 2.361 175 I HA -0.259 3.918 4.170 0.011 0.000 0.251 175 I C 2.422 178.762 176.117 0.372 0.000 1.133 175 I CA 1.570 63.095 61.300 0.375 0.000 1.413 175 I CB -0.391 37.818 38.000 0.348 0.000 1.073 175 I HN 0.544 nan 8.210 nan 0.000 0.424 176 Y N 2.235 122.619 120.300 0.140 0.000 2.114 176 Y HA -0.264 4.293 4.550 0.011 0.000 0.284 176 Y C 2.517 178.407 175.900 -0.016 0.000 1.143 176 Y CA 1.736 59.760 58.100 -0.126 0.000 1.135 176 Y CB -0.125 38.244 38.460 -0.151 0.000 0.980 176 Y HN -0.044 nan 8.280 nan 0.000 0.499 177 K N -0.057 120.508 120.400 0.276 0.000 2.057 177 K HA -0.265 4.061 4.320 0.011 0.000 0.207 177 K C 2.248 178.889 176.600 0.069 0.000 1.049 177 K CA 1.703 58.076 56.287 0.144 0.000 0.931 177 K CB -0.359 32.211 32.500 0.117 0.000 0.714 177 K HN 0.469 nan 8.250 nan 0.000 0.440 178 Q N 0.321 120.194 119.800 0.122 0.000 2.045 178 Q HA -0.176 4.170 4.340 0.011 0.000 0.206 178 Q C 1.508 177.465 176.000 -0.072 0.000 0.991 178 Q CA 1.734 57.562 55.803 0.042 0.000 0.851 178 Q CB -0.030 28.786 28.738 0.130 0.000 0.911 178 Q HN 0.271 nan 8.270 nan 0.000 0.418 179 F N 0.491 120.406 119.950 -0.058 0.000 2.811 179 F HA 0.033 4.566 4.527 0.010 0.000 0.301 179 F C 0.619 176.322 175.800 -0.162 0.000 1.151 179 F CA 0.317 58.261 58.000 -0.093 0.000 1.412 179 F CB 0.172 39.128 39.000 -0.073 0.000 1.113 179 F HN 0.068 nan 8.300 nan 0.000 0.579 180 D N 0.577 120.934 120.400 -0.071 0.000 2.994 180 D HA 0.018 4.665 4.640 0.011 0.000 0.240 180 D C 1.647 177.890 176.300 -0.095 0.000 1.195 180 D CA 0.094 54.005 54.000 -0.149 0.000 0.957 180 D CB -0.009 40.657 40.800 -0.222 0.000 1.105 180 D HN 0.137 nan 8.370 nan 0.000 0.477 181 V N -0.299 119.563 119.914 -0.087 0.000 2.636 181 V HA -0.213 3.913 4.120 0.011 0.000 0.258 181 V C 1.337 177.392 176.094 -0.066 0.000 1.092 181 V CA 2.020 64.269 62.300 -0.085 0.000 1.110 181 V CB -0.604 31.164 31.823 -0.092 0.000 0.685 181 V HN 0.457 nan 8.190 nan 0.000 0.481 182 D N -0.789 119.573 120.400 -0.062 0.000 2.363 182 D HA -0.013 4.633 4.640 0.011 0.000 0.214 182 D C 0.811 177.086 176.300 -0.043 0.000 1.093 182 D CA -0.427 53.544 54.000 -0.049 0.000 0.837 182 D CB -0.312 40.460 40.800 -0.047 0.000 0.948 182 D HN 0.388 nan 8.370 nan 0.000 0.507 183 R N 0.578 121.050 120.500 -0.047 0.000 3.405 183 R HA -0.167 4.179 4.340 0.011 0.000 0.258 183 R C 1.137 177.423 176.300 -0.024 0.000 1.030 183 R CA 0.914 56.995 56.100 -0.032 0.000 0.691 183 R CB -3.238 27.049 30.300 -0.022 0.000 1.093 183 R HN 0.508 nan 8.270 nan 0.000 0.448 184 S N -2.015 113.664 115.700 -0.036 0.000 2.496 184 S HA 0.150 4.627 4.470 0.011 0.000 0.224 184 S C 1.537 176.138 174.600 0.002 0.000 0.996 184 S CA 0.875 59.062 58.200 -0.022 0.000 0.927 184 S CB 0.648 63.827 63.200 -0.035 0.000 0.774 184 S HN 0.978 nan 8.310 nan 0.000 0.524 185 G N 0.915 109.719 108.800 0.007 0.000 2.176 185 G HA2 -0.225 3.741 3.960 0.011 0.000 0.253 185 G HA3 -0.225 3.741 3.960 0.011 0.000 0.253 185 G C 0.245 175.237 174.900 0.153 0.000 0.979 185 G CA 0.551 45.703 45.100 0.087 0.000 0.641 185 G HN 1.369 nan 8.290 nan 0.000 0.530 186 T N -1.879 112.677 114.554 0.004 0.000 2.887 186 T HA 0.754 5.110 4.350 0.011 0.000 0.292 186 T C -0.447 174.094 174.700 -0.265 0.000 1.087 186 T CA -1.057 61.034 62.100 -0.015 0.000 1.009 186 T CB 2.419 71.310 68.868 0.039 0.000 1.203 186 T HN 0.364 nan 8.240 nan 0.000 0.518 187 I N 2.136 122.536 120.570 -0.284 0.000 2.304 187 I HA 0.420 4.596 4.170 0.011 0.000 0.291 187 I C 1.248 177.286 176.117 -0.132 0.000 1.018 187 I CA -0.195 60.921 61.300 -0.306 0.000 1.260 187 I CB 0.466 38.261 38.000 -0.341 0.000 1.390 187 I HN 1.018 nan 8.210 nan 0.000 0.475 188 G N 3.349 112.077 108.800 -0.120 0.000 2.539 188 G HA2 0.182 4.148 3.960 0.011 0.000 0.258 188 G HA3 0.182 4.148 3.960 0.011 0.000 0.258 188 G C 0.902 175.750 174.900 -0.088 0.000 1.202 188 G CA -0.275 44.776 45.100 -0.082 0.000 0.851 188 G HN 0.645 nan 8.290 nan 0.000 0.556 189 S N -0.295 115.359 115.700 -0.076 0.000 2.407 189 S HA -0.229 4.247 4.470 0.011 0.000 0.235 189 S C 2.472 177.001 174.600 -0.118 0.000 1.036 189 S CA 2.470 60.615 58.200 -0.092 0.000 1.013 189 S CB -0.262 62.898 63.200 -0.067 0.000 0.820 189 S HN 0.919 nan 8.310 nan 0.000 0.476 190 S N -0.440 115.203 115.700 -0.095 0.000 2.524 190 S HA 0.212 4.688 4.470 0.011 0.000 0.216 190 S C 1.290 175.839 174.600 -0.086 0.000 0.987 190 S CA 0.105 58.248 58.200 -0.095 0.000 0.909 190 S CB -0.167 62.994 63.200 -0.065 0.000 0.781 190 S HN 0.667 nan 8.310 nan 0.000 0.521 191 E N 0.723 120.876 120.200 -0.077 0.000 2.340 191 E HA 0.177 4.534 4.350 0.011 0.000 0.194 191 E C 1.719 178.283 176.600 -0.059 0.000 0.996 191 E CA 0.220 56.606 56.400 -0.024 0.000 0.869 191 E CB -0.203 29.480 29.700 -0.030 0.000 0.835 191 E HN 0.378 nan 8.360 nan 0.000 0.493 192 L N 2.117 123.251 121.223 -0.150 0.000 1.971 192 L HA -0.146 4.200 4.340 0.011 0.000 0.215 192 L C -0.909 175.777 176.870 -0.307 0.000 1.072 192 L CA 2.232 56.936 54.840 -0.226 0.000 0.758 192 L CB -0.844 41.012 42.059 -0.338 0.000 0.889 192 L HN -0.008 nan 8.230 nan 0.000 0.433 193 P HA -0.165 nan 4.420 nan 0.000 0.216 193 P C 1.546 178.729 177.300 -0.195 0.000 1.157 193 P CA 2.030 64.782 63.100 -0.579 0.000 0.880 193 P CB -0.446 30.849 31.700 -0.675 0.000 0.791 194 G N -0.362 108.366 108.800 -0.120 0.000 2.418 194 G HA2 -0.234 3.733 3.960 0.011 0.000 0.217 194 G HA3 -0.234 3.733 3.960 0.011 0.000 0.217 194 G C 1.648 176.193 174.900 -0.592 0.000 1.158 194 G CA 0.964 46.031 45.100 -0.055 0.000 0.771 194 G HN 0.330 nan 8.290 nan 0.000 0.545 195 A N 0.548 122.986 122.820 -0.637 0.000 1.865 195 A HA 0.065 4.392 4.320 0.011 0.000 0.217 195 A C 2.184 179.720 177.584 -0.080 0.000 1.191 195 A CA 1.556 53.219 52.037 -0.623 0.000 0.623 195 A CB -0.616 18.348 19.000 -0.059 0.000 0.826 195 A HN 0.246 nan 8.150 nan 0.000 0.444 196 F N 0.320 120.184 119.950 -0.144 0.000 2.102 196 F HA -0.104 4.429 4.527 0.010 0.000 0.298 196 F C 2.469 178.235 175.800 -0.056 0.000 1.105 196 F CA 1.537 59.515 58.000 -0.036 0.000 1.239 196 F CB -0.817 38.250 39.000 0.112 0.000 0.991 196 F HN 0.363 nan 8.300 nan 0.000 0.474 197 E N -0.281 119.946 120.200 0.046 0.000 2.110 197 E HA -0.179 4.177 4.350 0.011 0.000 0.193 197 E C 2.383 178.870 176.600 -0.187 0.000 0.988 197 E CA 1.023 57.292 56.400 -0.217 0.000 0.804 197 E CB -0.343 29.250 29.700 -0.177 0.000 0.745 197 E HN 0.335 nan 8.360 nan 0.000 0.458 198 A N 1.481 124.213 122.820 -0.147 0.000 1.902 198 A HA -0.106 4.220 4.320 0.011 0.000 0.217 198 A C 2.371 179.936 177.584 -0.031 0.000 1.181 198 A CA 1.604 53.604 52.037 -0.061 0.000 0.623 198 A CB -0.566 18.355 19.000 -0.132 0.000 0.818 198 A HN 0.288 nan 8.150 nan 0.000 0.443 199 A N -2.000 120.801 122.820 -0.031 0.000 2.121 199 A HA 0.348 4.674 4.320 0.011 0.000 0.218 199 A C 1.839 179.315 177.584 -0.180 0.000 1.154 199 A CA 1.587 53.654 52.037 0.051 0.000 0.679 199 A CB -0.789 18.250 19.000 0.066 0.000 0.795 199 A HN 1.933 nan 8.150 nan 0.000 0.458 200 G N -2.816 105.796 108.800 -0.313 0.000 2.154 200 G HA2 -0.146 3.820 3.960 0.011 0.000 0.186 200 G HA3 -0.146 3.820 3.960 0.011 0.000 0.186 200 G C -0.183 174.212 174.900 -0.841 0.000 1.000 200 G CA -0.149 44.628 45.100 -0.538 0.000 0.664 200 G HN 0.382 nan 8.290 nan 0.000 0.513 201 F N 1.513 121.270 119.950 -0.323 0.000 2.382 201 F HA 0.570 5.104 4.527 0.011 0.000 0.361 201 F C 0.381 176.068 175.800 -0.190 0.000 1.109 201 F CA -1.017 56.800 58.000 -0.304 0.000 1.031 201 F CB 1.156 39.969 39.000 -0.312 0.000 1.234 201 F HN 0.056 nan 8.300 nan 0.000 0.445 202 H N 4.225 123.356 119.070 0.102 0.000 2.690 202 H HA 0.503 5.066 4.556 0.011 0.000 0.289 202 H C -0.240 175.162 175.328 0.122 0.000 1.089 202 H CA -0.198 55.939 56.048 0.147 0.000 1.299 202 H CB 0.563 30.376 29.762 0.085 0.000 1.405 202 H HN 0.494 nan 8.280 nan 0.000 0.463 203 L N 2.219 123.467 121.223 0.042 0.000 2.331 203 L HA 0.422 4.769 4.340 0.011 0.000 0.268 203 L C 0.318 177.083 176.870 -0.174 0.000 1.015 203 L CA -1.314 53.360 54.840 -0.275 0.000 0.807 203 L CB 1.248 42.766 42.059 -0.902 0.000 1.293 203 L HN 0.644 nan 8.230 nan 0.000 0.451 204 N N -1.417 117.215 118.700 -0.114 0.000 2.485 204 N HA 0.103 4.849 4.740 0.011 0.000 0.280 204 N C 0.468 176.078 175.510 0.166 0.000 1.205 204 N CA -0.755 52.348 53.050 0.088 0.000 0.959 204 N CB 0.526 39.059 38.487 0.076 0.000 1.206 204 N HN 0.569 nan 8.380 nan 0.000 0.545 205 E N -0.075 120.265 120.200 0.234 0.000 2.108 205 E HA -0.368 3.988 4.350 0.011 0.000 0.203 205 E C 1.154 177.862 176.600 0.179 0.000 1.022 205 E CA 1.697 58.233 56.400 0.227 0.000 0.823 205 E CB -0.494 29.293 29.700 0.145 0.000 0.744 205 E HN 0.768 nan 8.360 nan 0.000 0.456 206 H N -0.106 118.996 119.070 0.053 0.000 2.353 206 H HA -0.108 4.454 4.556 0.011 0.000 0.300 206 H C 2.124 177.452 175.328 0.001 0.000 1.090 206 H CA 1.417 57.479 56.048 0.023 0.000 1.327 206 H CB 0.089 29.855 29.762 0.006 0.000 1.383 206 H HN 0.140 nan 8.280 nan 0.000 0.508 207 L N 0.420 121.682 121.223 0.066 0.000 2.056 207 L HA -0.174 4.173 4.340 0.011 0.000 0.207 207 L C 2.437 179.236 176.870 -0.119 0.000 1.078 207 L CA 1.249 56.054 54.840 -0.058 0.000 0.749 207 L CB -1.675 40.314 42.059 -0.118 0.000 0.901 207 L HN 0.285 nan 8.230 nan 0.000 0.433 208 Y N -0.469 119.806 120.300 -0.041 0.000 2.224 208 Y HA -0.181 4.375 4.550 0.010 0.000 0.289 208 Y C 2.896 178.721 175.900 -0.126 0.000 1.146 208 Y CA 1.375 59.406 58.100 -0.115 0.000 1.182 208 Y CB -0.780 37.611 38.460 -0.115 0.000 0.983 208 Y HN 0.111 nan 8.280 nan 0.000 0.524 209 S N -0.489 115.230 115.700 0.031 0.000 2.383 209 S HA -0.172 4.304 4.470 0.011 0.000 0.227 209 S C 2.170 176.721 174.600 -0.081 0.000 1.026 209 S CA 1.128 59.302 58.200 -0.044 0.000 0.981 209 S CB -0.324 62.824 63.200 -0.087 0.000 0.818 209 S HN 0.421 nan 8.310 nan 0.000 0.472 210 M N 1.289 120.810 119.600 -0.131 0.000 2.132 210 M HA -0.064 4.422 4.480 0.011 0.000 0.263 210 M C 1.639 177.941 176.300 0.003 0.000 1.065 210 M CA 1.577 56.815 55.300 -0.102 0.000 1.122 210 M CB -0.749 31.773 32.600 -0.129 0.000 1.365 210 M HN 0.197 nan 8.290 nan 0.000 0.411 211 I N 1.299 121.890 120.570 0.036 0.000 2.163 211 I HA -0.306 3.870 4.170 0.011 0.000 0.243 211 I C 2.539 178.744 176.117 0.147 0.000 1.085 211 I CA 1.151 62.533 61.300 0.138 0.000 1.347 211 I CB -1.324 36.687 38.000 0.018 0.000 1.044 211 I HN 0.260 nan 8.210 nan 0.000 0.408 212 I N 0.401 120.994 120.570 0.038 0.000 2.163 212 I HA -0.289 3.887 4.170 0.011 0.000 0.243 212 I C 2.680 178.809 176.117 0.020 0.000 1.085 212 I CA 1.337 62.649 61.300 0.021 0.000 1.347 212 I CB -1.258 36.730 38.000 -0.019 0.000 1.044 212 I HN 0.308 nan 8.210 nan 0.000 0.408 213 R N 0.574 121.070 120.500 -0.007 0.000 2.091 213 R HA -0.232 4.114 4.340 0.011 0.000 0.238 213 R C 2.445 178.709 176.300 -0.060 0.000 1.136 213 R CA 1.953 58.033 56.100 -0.033 0.000 0.959 213 R CB -0.080 30.190 30.300 -0.049 0.000 0.856 213 R HN 0.166 nan 8.270 nan 0.000 0.437 214 R N -1.078 119.376 120.500 -0.077 0.000 2.140 214 R HA -0.029 4.317 4.340 0.011 0.000 0.213 214 R C 0.775 176.835 176.300 -0.399 0.000 1.059 214 R CA 1.390 57.330 56.100 -0.267 0.000 1.000 214 R CB 0.043 30.113 30.300 -0.382 0.000 0.910 214 R HN 0.270 nan 8.270 nan 0.000 0.455 215 Y N -0.746 119.541 120.300 -0.022 0.000 2.481 215 Y HA 0.502 5.058 4.550 0.010 0.000 0.247 215 Y C 0.033 175.937 175.900 0.006 0.000 1.151 215 Y CA -0.405 57.691 58.100 -0.007 0.000 1.238 215 Y CB 0.830 39.292 38.460 0.004 0.000 1.179 215 Y HN -0.122 nan 8.280 nan 0.000 0.524 216 S N 0.255 116.019 115.700 0.106 0.000 2.664 216 S HA 0.293 4.770 4.470 0.011 0.000 0.304 216 S C -0.592 174.024 174.600 0.026 0.000 1.099 216 S CA -1.010 57.230 58.200 0.067 0.000 1.003 216 S CB 1.229 64.454 63.200 0.042 0.000 1.092 216 S HN 0.326 nan 8.310 nan 0.000 0.525 217 D N 0.324 120.737 120.400 0.021 0.000 2.447 217 D HA 0.124 4.770 4.640 0.011 0.000 0.265 217 D C 0.834 177.132 176.300 -0.003 0.000 1.250 217 D CA -0.433 53.571 54.000 0.006 0.000 1.046 217 D CB 0.230 41.036 40.800 0.010 0.000 1.095 217 D HN 0.401 nan 8.370 nan 0.000 0.555 218 E N -0.516 119.680 120.200 -0.007 0.000 2.331 218 E HA -0.092 4.264 4.350 0.011 0.000 0.199 218 E C 1.582 178.176 176.600 -0.009 0.000 1.008 218 E CA 1.278 57.672 56.400 -0.010 0.000 0.843 218 E CB -0.351 29.344 29.700 -0.009 0.000 0.761 218 E HN 0.720 nan 8.360 nan 0.000 0.507 219 G N -0.242 108.554 108.800 -0.007 0.000 3.233 219 G HA2 0.260 4.226 3.960 0.011 0.000 0.234 219 G HA3 0.260 4.226 3.960 0.011 0.000 0.234 219 G C 1.008 175.900 174.900 -0.013 0.000 1.137 219 G CA 0.147 45.242 45.100 -0.010 0.000 0.763 219 G HN 0.320 nan 8.290 nan 0.000 0.549 220 G N 0.077 108.870 108.800 -0.012 0.000 2.153 220 G HA2 -0.271 3.695 3.960 0.011 0.000 0.252 220 G HA3 -0.271 3.695 3.960 0.011 0.000 0.252 220 G C 0.069 174.960 174.900 -0.015 0.000 0.994 220 G CA 0.000 45.090 45.100 -0.017 0.000 0.698 220 G HN 0.476 nan 8.290 nan 0.000 0.521 221 N N -0.240 118.459 118.700 -0.002 0.000 2.430 221 N HA 0.666 5.412 4.740 0.011 0.000 0.298 221 N C -0.251 175.281 175.510 0.037 0.000 1.130 221 N CA -0.395 52.658 53.050 0.005 0.000 0.894 221 N CB 1.550 40.040 38.487 0.004 0.000 1.209 221 N HN 0.340 nan 8.380 nan 0.000 0.503 222 M N 1.772 121.409 119.600 0.060 0.000 2.204 222 M HA 0.167 4.653 4.480 0.011 0.000 0.293 222 M C -1.121 175.291 176.300 0.188 0.000 0.994 222 M CA -0.758 54.621 55.300 0.131 0.000 0.925 222 M CB 1.102 33.811 32.600 0.182 0.000 1.577 222 M HN 0.561 nan 8.290 nan 0.000 0.439 223 D N 2.704 123.211 120.400 0.179 0.000 2.414 223 D HA 0.053 4.699 4.640 0.011 0.000 0.259 223 D C 0.583 177.065 176.300 0.303 0.000 1.269 223 D CA -0.247 53.889 54.000 0.226 0.000 1.028 223 D CB 0.403 41.271 40.800 0.114 0.000 1.093 223 D HN 0.539 nan 8.370 nan 0.000 0.545 224 F N 0.377 120.339 119.950 0.020 0.000 2.113 224 F HA -0.105 4.428 4.527 0.011 0.000 0.297 224 F C 1.962 177.681 175.800 -0.136 0.000 1.103 224 F CA 1.948 59.820 58.000 -0.213 0.000 1.248 224 F CB -0.379 38.361 39.000 -0.433 0.000 0.999 224 F HN 0.475 nan 8.300 nan 0.000 0.475 225 D N -0.738 119.408 120.400 -0.424 0.000 2.178 225 D HA -0.225 4.421 4.640 0.011 0.000 0.201 225 D C 1.460 177.569 176.300 -0.318 0.000 0.980 225 D CA 1.473 54.968 54.000 -0.843 0.000 0.842 225 D CB -1.181 38.865 40.800 -1.258 0.000 0.948 225 D HN 0.479 nan 8.370 nan 0.000 0.472 226 N N -0.381 118.250 118.700 -0.114 0.000 2.171 226 N HA -0.078 4.669 4.740 0.011 0.000 0.184 226 N C 1.777 177.313 175.510 0.043 0.000 1.021 226 N CA 0.483 53.563 53.050 0.049 0.000 0.854 226 N CB -0.237 38.332 38.487 0.137 0.000 0.994 226 N HN 0.099 nan 8.380 nan 0.000 0.426 227 F N 2.199 122.090 119.950 -0.099 0.000 2.102 227 F HA -0.146 4.388 4.527 0.010 0.000 0.298 227 F C 2.115 177.742 175.800 -0.288 0.000 1.105 227 F CA 1.139 59.082 58.000 -0.095 0.000 1.239 227 F CB -0.005 39.070 39.000 0.125 0.000 0.991 227 F HN -0.079 nan 8.300 nan 0.000 0.474 228 I N -0.230 120.156 120.570 -0.306 0.000 2.202 228 I HA -0.260 3.916 4.170 0.011 0.000 0.242 228 I C 2.747 178.715 176.117 -0.249 0.000 1.091 228 I CA 1.651 62.761 61.300 -0.317 0.000 1.368 228 I CB -1.728 36.117 38.000 -0.258 0.000 1.058 228 I HN 0.266 nan 8.210 nan 0.000 0.410 229 S N 0.073 115.695 115.700 -0.129 0.000 2.365 229 S HA -0.277 4.199 4.470 0.011 0.000 0.225 229 S C 2.445 176.901 174.600 -0.240 0.000 1.039 229 S CA 2.087 60.247 58.200 -0.066 0.000 1.033 229 S CB -0.588 62.642 63.200 0.050 0.000 0.887 229 S HN 0.592 nan 8.310 nan 0.000 0.447 230 C N 1.057 120.076 119.300 -0.469 0.000 2.436 230 C HA 0.069 4.536 4.460 0.011 0.000 0.277 230 C C 2.568 177.057 174.990 -0.836 0.000 1.241 230 C CA 1.002 59.513 59.018 -0.846 0.000 1.721 230 C CB -1.719 25.378 27.740 -1.072 0.000 2.043 230 C HN 0.702 nan 8.230 nan 0.000 0.472 231 L N 0.522 121.094 121.223 -1.086 0.000 2.046 231 L HA -0.122 4.225 4.340 0.011 0.000 0.208 231 L C 2.676 178.958 176.870 -0.980 0.000 1.077 231 L CA 1.421 55.350 54.840 -1.518 0.000 0.747 231 L CB -0.679 39.947 42.059 -2.387 0.000 0.896 231 L HN 0.275 nan 8.230 nan 0.000 0.432 232 V N -0.222 119.404 119.914 -0.480 0.000 2.295 232 V HA -0.317 3.809 4.120 0.011 0.000 0.246 232 V C 2.677 178.731 176.094 -0.067 0.000 1.049 232 V CA 1.957 64.255 62.300 -0.003 0.000 1.024 232 V CB -0.646 31.232 31.823 0.091 0.000 0.648 232 V HN 0.453 nan 8.190 nan 0.000 0.447 233 R N -0.526 119.875 120.500 -0.165 0.000 2.073 233 R HA -0.165 4.182 4.340 0.011 0.000 0.234 233 R C 2.315 178.528 176.300 -0.146 0.000 1.134 233 R CA 1.777 57.806 56.100 -0.119 0.000 0.952 233 R CB -0.376 29.859 30.300 -0.107 0.000 0.850 233 R HN 0.424 nan 8.270 nan 0.000 0.433 234 L N 1.497 122.532 121.223 -0.314 0.000 1.989 234 L HA -0.199 4.147 4.340 0.011 0.000 0.211 234 L C 1.805 178.655 176.870 -0.033 0.000 1.071 234 L CA 2.450 57.110 54.840 -0.300 0.000 0.749 234 L CB -0.837 40.819 42.059 -0.672 0.000 0.890 234 L HN 0.233 nan 8.230 nan 0.000 0.431 235 D N -0.842 119.480 120.400 -0.131 0.000 2.123 235 D HA -0.223 4.423 4.640 0.011 0.000 0.196 235 D C 2.057 178.546 176.300 0.315 0.000 0.992 235 D CA 1.561 55.748 54.000 0.312 0.000 0.833 235 D CB -0.064 41.002 40.800 0.443 0.000 0.954 235 D HN 0.461 nan 8.370 nan 0.000 0.455 236 A N -0.082 122.845 122.820 0.179 0.000 1.898 236 A HA -0.112 4.215 4.320 0.011 0.000 0.216 236 A C 2.184 179.846 177.584 0.130 0.000 1.181 236 A CA 1.397 53.517 52.037 0.138 0.000 0.620 236 A CB -0.473 18.574 19.000 0.078 0.000 0.819 236 A HN 0.257 nan 8.150 nan 0.000 0.442 237 M N -1.662 117.991 119.600 0.088 0.000 2.229 237 M HA -0.000 4.486 4.480 0.011 0.000 0.264 237 M C 1.906 178.263 176.300 0.095 0.000 1.063 237 M CA 1.052 56.378 55.300 0.044 0.000 1.114 237 M CB -1.437 31.124 32.600 -0.065 0.000 1.387 237 M HN 0.445 nan 8.290 nan 0.000 0.420 238 F N 0.676 120.687 119.950 0.102 0.000 2.113 238 F HA -0.149 4.384 4.527 0.010 0.000 0.297 238 F C 2.614 178.522 175.800 0.180 0.000 1.103 238 F CA 1.524 59.610 58.000 0.144 0.000 1.248 238 F CB -0.388 38.724 39.000 0.186 0.000 0.999 238 F HN 0.131 nan 8.300 nan 0.000 0.475 239 R N -0.208 120.501 120.500 0.349 0.000 2.081 239 R HA -0.125 4.221 4.340 0.011 0.000 0.235 239 R C 2.395 178.801 176.300 0.176 0.000 1.131 239 R CA 1.168 57.402 56.100 0.223 0.000 0.960 239 R CB -0.835 29.554 30.300 0.148 0.000 0.856 239 R HN 0.281 nan 8.270 nan 0.000 0.436 240 A N 0.759 123.677 122.820 0.163 0.000 1.933 240 A HA -0.198 4.129 4.320 0.011 0.000 0.218 240 A C 1.948 179.617 177.584 0.142 0.000 1.175 240 A CA 1.123 53.233 52.037 0.122 0.000 0.628 240 A CB -0.587 18.476 19.000 0.104 0.000 0.814 240 A HN 0.336 nan 8.150 nan 0.000 0.444 241 F N 0.613 120.599 119.950 0.059 0.000 2.084 241 F HA -0.130 4.403 4.527 0.011 0.000 0.296 241 F C 2.235 178.076 175.800 0.067 0.000 1.111 241 F CA 2.177 60.209 58.000 0.052 0.000 1.224 241 F CB -0.160 38.855 39.000 0.026 0.000 0.991 241 F HN 0.110 nan 8.300 nan 0.000 0.471 242 K N 0.049 120.636 120.400 0.313 0.000 2.063 242 K HA -0.205 4.122 4.320 0.011 0.000 0.208 242 K C 2.306 178.939 176.600 0.055 0.000 1.048 242 K CA 1.863 58.267 56.287 0.195 0.000 0.928 242 K CB -0.574 32.054 32.500 0.213 0.000 0.713 242 K HN 0.407 nan 8.250 nan 0.000 0.442 243 S N 0.852 116.581 115.700 0.047 0.000 2.399 243 S HA -0.110 4.366 4.470 0.011 0.000 0.231 243 S C 1.703 176.282 174.600 -0.034 0.000 1.022 243 S CA 0.968 59.174 58.200 0.011 0.000 0.983 243 S CB -0.167 63.045 63.200 0.019 0.000 0.803 243 S HN 0.093 nan 8.310 nan 0.000 0.480 244 L N 1.306 122.478 121.223 -0.086 0.000 2.591 244 L HA 0.415 4.761 4.340 0.011 0.000 0.228 244 L C 0.521 177.276 176.870 -0.192 0.000 1.133 244 L CA 0.747 55.507 54.840 -0.133 0.000 0.880 244 L CB -0.164 41.799 42.059 -0.160 0.000 1.033 244 L HN 0.349 nan 8.230 nan 0.000 0.450 245 D N -1.432 118.857 120.400 -0.185 0.000 2.945 245 D HA 0.074 4.720 4.640 0.011 0.000 0.369 245 D C 1.206 177.478 176.300 -0.047 0.000 1.294 245 D CA 0.100 54.005 54.000 -0.158 0.000 0.778 245 D CB 0.283 40.912 40.800 -0.285 0.000 1.188 245 D HN -0.254 nan 8.370 nan 0.000 0.479 246 K N 0.308 120.690 120.400 -0.030 0.000 2.283 246 K HA -0.069 4.257 4.320 0.011 0.000 0.202 246 K C 0.996 177.598 176.600 0.004 0.000 1.048 246 K CA 0.765 57.051 56.287 -0.001 0.000 0.948 246 K CB -0.032 32.466 32.500 -0.003 0.000 0.742 246 K HN 0.526 nan 8.250 nan 0.000 0.458 247 D N 0.049 120.446 120.400 -0.006 0.000 2.363 247 D HA -0.022 4.625 4.640 0.011 0.000 0.226 247 D C 0.909 177.216 176.300 0.013 0.000 1.020 247 D CA 0.517 54.518 54.000 0.000 0.000 0.892 247 D CB -0.500 40.295 40.800 -0.008 0.000 0.900 247 D HN 0.133 nan 8.370 nan 0.000 0.531 248 G N 1.670 110.484 108.800 0.024 0.000 2.416 248 G HA2 -0.359 3.608 3.960 0.011 0.000 0.301 248 G HA3 -0.359 3.608 3.960 0.011 0.000 0.301 248 G C 0.968 175.900 174.900 0.054 0.000 0.985 248 G CA 1.163 46.294 45.100 0.051 0.000 0.934 248 G HN 0.559 nan 8.290 nan 0.000 0.513 249 T N -3.314 111.264 114.554 0.041 0.000 3.148 249 T HA 0.386 4.742 4.350 0.011 0.000 0.253 249 T C 2.259 177.005 174.700 0.076 0.000 1.134 249 T CA 1.200 63.326 62.100 0.043 0.000 1.051 249 T CB 0.191 69.071 68.868 0.020 0.000 0.959 249 T HN 2.115 nan 8.240 nan 0.000 0.525 250 G N 0.236 109.115 108.800 0.131 0.000 2.162 250 G HA2 -0.227 3.739 3.960 0.011 0.000 0.260 250 G HA3 -0.227 3.739 3.960 0.011 0.000 0.260 250 G C -0.229 174.835 174.900 0.274 0.000 0.976 250 G CA 0.268 45.492 45.100 0.207 0.000 0.655 250 G HN 0.759 nan 8.290 nan 0.000 0.533 251 Q N -0.605 119.299 119.800 0.173 0.000 2.377 251 Q HA 0.669 5.015 4.340 0.011 0.000 0.279 251 Q C -0.359 175.595 176.000 -0.077 0.000 1.049 251 Q CA -0.907 54.975 55.803 0.132 0.000 0.825 251 Q CB 2.430 31.214 28.738 0.076 0.000 1.401 251 Q HN 0.718 nan 8.270 nan 0.000 0.404 252 I N -1.567 118.917 120.570 -0.143 0.000 2.646 252 I HA 0.633 4.810 4.170 0.011 0.000 0.299 252 I C -1.179 174.888 176.117 -0.083 0.000 1.036 252 I CA -0.847 60.314 61.300 -0.232 0.000 1.074 252 I CB 2.243 39.962 38.000 -0.468 0.000 1.258 252 I HN 0.511 nan 8.210 nan 0.000 0.430 253 Q N 4.445 124.203 119.800 -0.070 0.000 2.330 253 Q HA 0.719 5.065 4.340 0.011 0.000 0.269 253 Q C -1.564 174.424 176.000 -0.021 0.000 1.022 253 Q CA -0.782 54.997 55.803 -0.039 0.000 0.796 253 Q CB 2.656 31.371 28.738 -0.038 0.000 1.271 253 Q HN 0.791 nan 8.270 nan 0.000 0.450 254 V N 0.822 120.733 119.914 -0.005 0.000 3.007 254 V HA 0.653 4.780 4.120 0.011 0.000 0.311 254 V C -0.781 175.322 176.094 0.015 0.000 1.120 254 V CA -1.115 61.205 62.300 0.032 0.000 0.980 254 V CB 1.752 33.648 31.823 0.122 0.000 1.033 254 V HN 0.961 nan 8.190 nan 0.000 0.429 255 N N 1.670 120.392 118.700 0.036 0.000 2.413 255 N HA 0.393 5.139 4.740 0.011 0.000 0.266 255 N C 0.629 176.184 175.510 0.076 0.000 1.238 255 N CA -0.356 52.709 53.050 0.026 0.000 0.972 255 N CB 0.787 39.288 38.487 0.023 0.000 1.210 255 N HN 0.720 nan 8.380 nan 0.000 0.547 256 I N -0.583 120.025 120.570 0.062 0.000 2.423 256 I HA -0.244 3.933 4.170 0.011 0.000 0.254 256 I C 1.724 177.948 176.117 0.179 0.000 1.151 256 I CA 1.644 63.020 61.300 0.126 0.000 1.421 256 I CB -0.408 37.639 38.000 0.077 0.000 1.079 256 I HN 0.580 nan 8.210 nan 0.000 0.431 257 Q N -0.344 119.526 119.800 0.116 0.000 2.163 257 Q HA -0.126 4.221 4.340 0.011 0.000 0.198 257 Q C 2.001 178.060 176.000 0.099 0.000 0.954 257 Q CA 1.313 57.171 55.803 0.092 0.000 0.851 257 Q CB -0.101 28.669 28.738 0.052 0.000 0.928 257 Q HN 0.607 nan 8.270 nan 0.000 0.459 258 E N 0.485 120.755 120.200 0.116 0.000 2.072 258 E HA -0.170 4.187 4.350 0.011 0.000 0.191 258 E C 1.642 178.340 176.600 0.164 0.000 0.985 258 E CA 0.635 57.101 56.400 0.109 0.000 0.801 258 E CB -0.234 29.526 29.700 0.099 0.000 0.750 258 E HN 0.444 nan 8.360 nan 0.000 0.452 259 W N 2.016 123.324 121.300 0.014 0.000 2.315 259 W HA -0.241 4.426 4.660 0.012 0.000 0.323 259 W C 1.754 178.290 176.519 0.030 0.000 1.233 259 W CA 1.310 58.668 57.345 0.021 0.000 1.267 259 W CB -0.341 29.129 29.460 0.017 0.000 1.160 259 W HN 0.058 nan 8.180 nan 0.000 0.474 260 L N 0.682 121.945 121.223 0.066 0.000 2.079 260 L HA -0.296 4.051 4.340 0.011 0.000 0.210 260 L C 2.690 179.520 176.870 -0.066 0.000 1.081 260 L CA 1.988 56.792 54.840 -0.060 0.000 0.752 260 L CB -1.027 41.067 42.059 0.057 0.000 0.896 260 L HN 0.148 nan 8.230 nan 0.000 0.433 261 Q N 0.732 120.525 119.800 -0.012 0.000 2.050 261 Q HA -0.188 4.158 4.340 0.011 0.000 0.202 261 Q C 2.116 178.121 176.000 0.008 0.000 0.980 261 Q CA 1.810 57.613 55.803 0.001 0.000 0.840 261 Q CB -0.351 28.389 28.738 0.002 0.000 0.898 261 Q HN 0.459 nan 8.270 nan 0.000 0.424 262 L N 0.036 121.235 121.223 -0.039 0.000 2.156 262 L HA -0.085 4.261 4.340 0.011 0.000 0.208 262 L C 2.451 179.230 176.870 -0.151 0.000 1.095 262 L CA 1.624 56.430 54.840 -0.056 0.000 0.770 262 L CB -0.594 41.438 42.059 -0.045 0.000 0.914 262 L HN 0.486 nan 8.230 nan 0.000 0.439 263 T N -4.373 109.989 114.554 -0.321 0.000 3.009 263 T HA -0.015 4.341 4.350 0.011 0.000 0.258 263 T C 1.819 176.398 174.700 -0.202 0.000 1.063 263 T CA 0.286 62.159 62.100 -0.379 0.000 1.139 263 T CB 0.035 68.455 68.868 -0.746 0.000 0.890 263 T HN -0.019 nan 8.240 nan 0.000 0.471 264 M N 0.154 119.677 119.600 -0.129 0.000 2.334 264 M HA 0.265 4.752 4.480 0.011 0.000 0.266 264 M C 0.699 177.023 176.300 0.040 0.000 1.082 264 M CA 0.518 55.795 55.300 -0.038 0.000 1.141 264 M CB -0.968 31.629 32.600 -0.005 0.000 1.380 264 M HN 0.348 nan 8.290 nan 0.000 0.440 265 Y N 2.467 122.724 120.300 -0.071 0.000 2.767 265 Y HA 0.242 4.798 4.550 0.011 0.000 0.354 265 Y C 0.258 176.137 175.900 -0.035 0.000 1.292 265 Y CA -0.509 57.567 58.100 -0.039 0.000 1.749 265 Y CB -0.153 38.290 38.460 -0.028 0.000 1.841 265 Y HN 0.203 nan 8.280 nan 0.000 0.454 266 S N 0.000 115.581 115.700 -0.198 0.000 2.498 266 S HA 0.000 4.476 4.470 0.011 0.000 0.327 266 S CA 0.000 58.096 58.200 -0.173 0.000 1.107 266 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 266 S HN 0.000 nan 8.310 nan 0.000 0.517